bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium

C117H151F18N3O29S8 — CID 159318898

IUPACbis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C18H20O2.C16H19NO7.2C14H13F9NO7S3.C13H24O2.C10H20O2.2C10H14O.2C6H6S/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20;2*1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;2*7-6-4-2-1-3-5-6/h5-13H,4H2,1-3H3;8,10-12H,4-6H2,1-3H3;2*4-8H,3H2,1-2H3;5-10H2,1-4H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;2*1-5,7H/q;;2*-1;;;;;;/p+2
InChIKeyLDMRALYECDBKNP-UHFFFAOYSA-P
MW2661.99 g/mol
LogP28.12
Rot. Bonds39

About bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium

bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium (PubChem CID 159318898) has the molecular formula C117H151F18N3O29S8 and a molecular weight of 2661.99 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium
PubChem CID159318898
Molecular FormulaC117H151F18N3O29S8
Molecular Weight2661.99 g/mol
Exact Mass2659.79
IUPAC Namebis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C18H20O2.C16H19NO7.2C14H13F9NO7S3.C13H24O2.C10H20O2.2C10H14O.2C6H6S/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20;2*1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;2*7-6-4-2-1-3-5-6/h5-13H,4H2,1-3H3;8,10-12H,4-6H2,1-3H3;2*4-8H,3H2,1-2H3;5-10H2,1-4H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;2*1-5,7H/q;;2*-1;;;;;;/p+2
InChIKeyLDMRALYECDBKNP-UHFFFAOYSA-P
XLogP28.12
TPSA482.78 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002661.99
LogP ≤ 528.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium (CID 159318898) is bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium.
What is the SMILES notation for bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium?
The InChIKey is LDMRALYECDBKNP-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20O2.C16H19NO7.2C14H13F9NO7S3.C13H24O2.C10H20O2.2C10H14O.2C6H6S/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20;2*1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;2*7-6-4-2-1-3-5-6/h5-13H,4H2,1-3H3;8,10-12H,4-6H2,1-3H3;2*4-8H,3H2,1-2H3;5-10H2,1-4H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;2*1-5,7H/q;;2*-1;;;;;;/p+2.
What are the key properties of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium?
bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium has a molecular weight of 2661.99 g/mol, XLogP of 28.12, 39 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;phenylsulfanium is sourced from PubChem (CID 159318898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).